element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 15:56:42 -83.169709 3.080864 BFGS: 1 15:56:42 -83.556833 1.673571 BFGS: 2 15:56:42 -83.740748 0.890714 BFGS: 3 15:56:43 -83.792864 0.909644 BFGS: 4 15:56:43 -83.884496 0.902221 BFGS: 5 15:56:43 -83.965313 0.862782 BFGS: 6 15:56:43 -84.043118 0.798595 BFGS: 7 15:56:43 -84.116553 0.715792 BFGS: 8 15:56:43 -84.183109 0.624169 BFGS: 9 15:56:44 -84.240772 0.528432 BFGS: 10 15:56:44 -84.289221 0.471385 BFGS: 11 15:56:44 -84.328790 0.449227 BFGS: 12 15:56:44 -84.360194 0.420263 BFGS: 13 15:56:44 -84.384380 0.382969 BFGS: 14 15:56:44 -84.402051 0.336172 BFGS: 15 15:56:45 -84.414990 0.276241 BFGS: 16 15:56:45 -84.423408 0.218660 BFGS: 17 15:56:45 -84.431661 0.164208 BFGS: 18 15:56:45 -84.438457 0.160295 BFGS: 19 15:56:46 -84.442223 0.133320 BFGS: 20 15:56:46 -84.444333 0.129021 BFGS: 21 15:56:46 -84.445845 0.130524 BFGS: 22 15:56:46 -84.447376 0.122901 BFGS: 23 15:56:46 -84.448747 0.110737 BFGS: 24 15:56:46 -84.450335 0.112349 BFGS: 25 15:56:46 -84.452674 0.097240 BFGS: 26 15:56:46 -84.455615 0.106163 BFGS: 27 15:56:46 -84.458913 0.105391 BFGS: 28 15:56:46 -84.460798 0.087839 BFGS: 29 15:56:46 -84.461703 0.055636 BFGS: 30 15:56:46 -84.462321 0.043929 BFGS: 31 15:56:46 -84.462708 0.036390 BFGS: 32 15:56:46 -84.462848 0.023945 BFGS: 33 15:56:46 -84.462890 0.010838 BFGS: 34 15:56:46 -84.462913 0.009408 BFGS: 35 15:56:46 -84.462936 0.010482 BFGS: 36 15:56:46 -84.462951 0.007922 BFGS: 37 15:56:46 -84.462958 0.005338 BFGS: 38 15:56:46 -84.462961 0.004542 BFGS: 39 15:56:47 -84.462963 0.003780 BFGS: 40 15:56:47 -84.462966 0.004169 BFGS: 41 15:56:47 -84.462969 0.003837 BFGS: 42 15:56:47 -84.462972 0.003412 BFGS: 43 15:56:47 -84.462974 0.003597 BFGS: 44 15:56:47 -84.462976 0.004204 BFGS: 45 15:56:47 -84.462978 0.004372 BFGS: 46 15:56:47 -84.462981 0.004391 BFGS: 47 15:56:47 -84.462983 0.004133 BFGS: 48 15:56:47 -84.462985 0.002390 BFGS: 49 15:56:47 -84.462985 0.001030 BFGS: 50 15:56:47 -84.462985 0.000595 BFGS: 51 15:56:47 -84.462985 0.000541 BFGS: 52 15:56:47 -84.462985 0.000430 BFGS: 53 15:56:47 -84.462985 0.000271 BFGS: 54 15:56:47 -84.462985 0.000250 BFGS: 55 15:56:47 -84.462986 0.000200 BFGS: 56 15:56:47 -84.462986 0.000185 BFGS: 57 15:56:47 -84.462986 0.000181 BFGS: 58 15:56:47 -84.462986 0.000163 BFGS: 59 15:56:47 -84.462986 0.000247 BFGS: 60 15:56:47 -84.462986 0.000252 BFGS: 61 15:56:47 -84.462986 0.000155 BFGS: 62 15:56:47 -84.462986 0.000054 BFGS: 63 15:56:47 -84.462986 0.000012 BFGS: 64 15:56:47 -84.462986 0.000004 BFGS: 65 15:56:47 -84.462986 0.000001 BFGS: 66 15:56:47 -84.462986 0.000000 BFGS: 67 15:56:47 -84.462986 0.000000 BFGS: 68 15:56:47 -84.462986 0.000000 BFGS: 69 15:56:47 -84.462986 0.000000 BFGS: 70 15:56:47 -84.462986 0.000000 Minimization converged after 70 steps. Maximum force component: 6.029911475192777e-09 eV/Angstrom Maximum stress component: 1.336618773714936e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.79023862 0.33552324 0.24895497] [0.79023862 0.66447676 0.74895497] [0.13803592 0.35364925 0.73630321] [0.13803592 0.64635075 0.23630321] [0.65468393 0.1658879 0.75952362] [0.65468393 0.8341121 0.25952362] [0.31371762 0.2653635 0.13798463] [0.31371762 0.7346365 0.63798463] [0.99147124 0.41646349 0.9897069 ] [0.99147124 0.58353651 0.4897069 ] [0.4548627 0.17498361 0.07534667] [0.4548627 0.82501639 0.57534667]] cellpar = Cell([[7.505211533207487, 2.990589479359203e-18, -0.11097296316355511], [1.7123686190803476e-18, 4.469644493927293, 4.0620790215397534e-18], [-7.627204704263351, 1.113362003744992e-18, 4.596225644604376]]) forces = [[ 1.60174467e-09 -3.24521575e-09 6.11262905e-11] [ 1.60174467e-09 3.24521575e-09 6.11262905e-11] [ 2.86672569e-09 3.16182636e-11 3.50562385e-09] [ 2.86672569e-09 -3.16182636e-11 3.50562385e-09] [ 6.02991148e-09 -4.07410018e-09 2.04611125e-09] [ 6.02991148e-09 4.07410018e-09 2.04611125e-09] [-3.37339481e-09 2.47027007e-09 -5.06001758e-09] [-3.37339481e-09 -2.47027007e-09 -5.06001758e-09] [-3.63945015e-09 2.69083920e-09 -2.99803994e-09] [-3.63945015e-09 -2.69083920e-09 -2.99803994e-09] [-3.48553540e-09 2.17339371e-09 2.44519686e-09] [-3.48553540e-09 -2.17339371e-09 2.44519686e-09]] stress = [ 9.07022017e-11 1.24652406e-10 1.33661877e-10 -2.08803983e-26 5.59676714e-11 -8.76184993e-27] energy per atom = -7.03858212896823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0